data_17440 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17440 _Entry.Title ; Structure of trans-Resveratrol in complex with the cardiac regulatory protein Troponin C ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-02-02 _Entry.Accession_date 2011-02-02 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Brian Sykes . D. . 17440 2 Sandra Pineda-Sanabria . E. . 17440 3 Ian Robertson . M. . 17440 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17440 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID resveratrol . 17440 'troponin C' . 17440 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17440 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 9 17440 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2011-03-03 2011-02-11 update BMRB 'Update entry citation' 17440 1 . . 2011-02-24 2011-02-11 original author 'original release' 17440 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2kdh . 17440 PDB 2L98 'BMRB Entry Tracking System' 17440 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17440 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21226534 _Citation.Full_citation . _Citation.Title 'Structure of trans-Resveratrol in Complex with the Cardiac Regulatory Protein Troponin C.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 50 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1309 _Citation.Page_last 1320 _Citation.Year 2011 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sandra Pineda-Sanabria . E. . 17440 1 2 Ian Robertson . M. . 17440 1 3 Brian Sykes . D. . 17440 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17440 _Assembly.ID 1 _Assembly.Name 'trans-Resveratrol in complex with the cardiac regulatory protein Troponin C' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 CcTnC 1 $CcTnC A . no native no no . . . 17440 1 2 RESVERATROL 2 $STL B . yes native no no . . . 17440 1 3 'Calcium ion' 3 $CA C . no native no no . . . 17440 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CcTnC _Entity.Sf_category entity _Entity.Sf_framecode CcTnC _Entity.Entry_ID 17440 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CcTnC _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGKSEEELSDLFRMFDKNAD GYIDLDELKIMLQATGETIT EDDIEELMKDGDKNNDGRID YDEFLEFMKGVE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'C- domain of human cardiac Troponin C, residues 90 to 161' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 72 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment C-domain _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8369.260 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15385 . F104W . . . . . 98.61 161 98.59 100.00 1.41e-38 . . . . 17440 1 2 no BMRB 15388 . F153W . . . . . 98.61 161 98.59 100.00 1.41e-38 . . . . 17440 1 3 no BMRB 15400 . F153(FTR) . . . . . 98.61 161 98.59 98.59 6.07e-38 . . . . 17440 1 4 no BMRB 15427 . F104(FTR) . . . . . 98.61 161 98.59 100.00 1.41e-38 . . . . 17440 1 5 no BMRB 16752 . TnC . . . . . 98.61 161 97.18 100.00 5.16e-38 . . . . 17440 1 6 no BMRB 17243 . cCTnC . . . . . 100.00 72 100.00 100.00 2.21e-40 . . . . 17440 1 7 no BMRB 19816 . cCTnC . . . . . 100.00 72 100.00 100.00 2.21e-40 . . . . 17440 1 8 no BMRB 19817 . cCTnC . . . . . 100.00 72 98.61 98.61 2.85e-39 . . . . 17440 1 9 no BMRB 25120 . cTnC . . . . . 98.61 161 100.00 100.00 4.07e-39 . . . . 17440 1 10 no PDB 1AJ4 . "Structure Of Calcium-Saturated Cardiac Troponin C, Nmr, 1 Structure" . . . . . 98.61 161 97.18 100.00 2.82e-38 . . . . 17440 1 11 no PDB 1DTL . "Crystal Structure Of Calcium-Saturated (3ca2+) Cardiac Troponin C Complexed With The Calcium Sensitizer Bepridil At 2.15 A Reso" . . . . . 98.61 161 98.59 100.00 1.70e-38 . . . . 17440 1 12 no PDB 1FI5 . "Nmr Structure Of The C Terminal Domain Of Cardiac Troponin C Bound To The N Terminal Domain Of Cardiac Troponin I." . . . . . 98.61 81 97.18 100.00 1.23e-38 . . . . 17440 1 13 no PDB 1IH0 . "Structure Of The C-Domain Of Human Cardiac Troponin C In Complex With Ca2+ Sensitizer Emd 57033" . . . . . 97.22 71 98.57 100.00 3.13e-38 . . . . 17440 1 14 no PDB 1J1D . "Crystal Structure Of The 46kda Domain Of Human Cardiac Troponin In The Ca2+ Saturated Form" . . . . . 98.61 161 98.59 100.00 1.70e-38 . . . . 17440 1 15 no PDB 1J1E . "Crystal Structure Of The 52kda Domain Of Human Cardiac Troponin In The Ca2+ Saturated Form" . . . . . 98.61 161 98.59 100.00 1.70e-38 . . . . 17440 1 16 no PDB 1LA0 . "Solution Structure Of Calcium Saturated Cardiac Troponin C In The Troponin C-Troponin I Complex" . . . . . 98.61 161 97.18 100.00 5.16e-38 . . . . 17440 1 17 no PDB 1OZS . "C-Domain Of Human Cardiac Troponin C In Complex With The Inhibitory Region Of Human Cardiac Troponin I" . . . . . 98.61 73 98.59 100.00 4.77e-39 . . . . 17440 1 18 no PDB 1SBJ . "Nmr Structure Of The Mg2+-Loaded C Terminal Domain Of Cardiac Troponin C Bound To The N Terminal Domain Of Cardiac Troponin I" . . . . . 98.61 81 97.18 100.00 1.23e-38 . . . . 17440 1 19 no PDB 1SCV . "Nmr Structure Of The C Terminal Domain Of Cardiac Troponin C Bound To The N Terminal Domain Of Cardiac Troponin I" . . . . . 98.61 81 97.18 100.00 1.23e-38 . . . . 17440 1 20 no PDB 2JT0 . "Solution Structure Of F104w Cardiac Troponin C" . . . . . 98.61 161 98.59 100.00 1.41e-38 . . . . 17440 1 21 no PDB 2JT3 . "Solution Structure Of F153w Cardiac Troponin C" . . . . . 98.61 161 98.59 100.00 1.41e-38 . . . . 17440 1 22 no PDB 2JT8 . "Solution Structure Of The F153-To-5-Flurotryptophan Mutant Of Human Cardiac Troponin C" . . . . . 98.61 161 98.59 98.59 6.07e-38 . . . . 17440 1 23 no PDB 2JTZ . "Solution Structure And Chemical Shift Assignments Of The F104-To-5-Flurotryptophan Mutant Of Cardiac Troponin C" . . . . . 98.61 161 98.59 98.59 6.07e-38 . . . . 17440 1 24 no PDB 2KDH . "The Solution Structure Of Human Cardiac Troponin C In Complex With The Green Tea Polyphenol; (-)- Epigallocatechin-3-Gallate" . . . . . 100.00 72 100.00 100.00 2.21e-40 . . . . 17440 1 25 no PDB 2L98 . "Structure Of Trans-Resveratrol In Complex With The Cardiac Regulatory Protein Troponin C" . . . . . 100.00 72 100.00 100.00 2.21e-40 . . . . 17440 1 26 no PDB 2MLE . "Nmr Structure Of The C-domain Of Troponin C Bound To The Anchoring Region Of Troponin I" . . . . . 100.00 72 100.00 100.00 2.21e-40 . . . . 17440 1 27 no PDB 2MLF . "Nmr Structure Of The Dilated Cardiomyopathy Mutation G159d In Troponin C Bound To The Anchoring Region Of Troponin I" . . . . . 100.00 72 98.61 98.61 2.85e-39 . . . . 17440 1 28 no PDB 3CTN . "Structure Of Calcium-Saturated Cardiac Troponin C, Nmr, 30 Structures" . . . . . 98.61 76 97.18 100.00 1.45e-38 . . . . 17440 1 29 no DBJ BAA02369 . "cardiac troponin C [Gallus gallus]" . . . . . 98.61 161 97.18 100.00 5.16e-38 . . . . 17440 1 30 no DBJ BAG36483 . "unnamed protein product [Homo sapiens]" . . . . . 98.61 161 100.00 100.00 4.79e-39 . . . . 17440 1 31 no EMBL CAA30736 . "unnamed protein product [Homo sapiens]" . . . . . 98.61 161 100.00 100.00 4.79e-39 . . . . 17440 1 32 no EMBL CAG46663 . "TNNC1 [Homo sapiens]" . . . . . 98.61 161 100.00 100.00 4.79e-39 . . . . 17440 1 33 no EMBL CAG46683 . "TNNC1 [Homo sapiens]" . . . . . 98.61 161 100.00 100.00 4.79e-39 . . . . 17440 1 34 no GB AAA36772 . "slow twitch skeletal/cardiac muscle troponin C [Homo sapiens]" . . . . . 98.61 161 100.00 100.00 4.79e-39 . . . . 17440 1 35 no GB AAA37492 . "slow/cardiac troponin C, partial [Mus musculus]" . . . . . 98.61 161 98.59 100.00 1.51e-38 . . . . 17440 1 36 no GB AAA37493 . "slow/cardiac troponin C [Mus musculus]" . . . . . 98.61 161 98.59 100.00 1.51e-38 . . . . 17440 1 37 no GB AAA48654 . "slow muscle troponin C [Gallus gallus]" . . . . . 98.61 161 97.18 100.00 5.16e-38 . . . . 17440 1 38 no GB AAB91994 . "cardiac ventricular troponin C [Homo sapiens]" . . . . . 98.61 160 98.59 98.59 1.11e-36 . . . . 17440 1 39 no PIR TPHUCC . "troponin C, cardiac and slow skeletal muscle - human" . . . . . 98.61 161 100.00 100.00 4.79e-39 . . . . 17440 1 40 no PRF 1510257A . "troponin C" . . . . . 98.61 161 98.59 100.00 1.95e-38 . . . . 17440 1 41 no PRF 750650A . "troponin c,cardiac" . . . . . 98.61 161 98.59 100.00 1.95e-38 . . . . 17440 1 42 no REF NP_001029277 . "troponin C, slow skeletal and cardiac muscles [Rattus norvegicus]" . . . . . 98.61 161 98.59 100.00 1.51e-38 . . . . 17440 1 43 no REF NP_001029523 . "troponin C, slow skeletal and cardiac muscles [Bos taurus]" . . . . . 98.61 161 98.59 100.00 1.95e-38 . . . . 17440 1 44 no REF NP_001123715 . "troponin C, slow skeletal and cardiac muscles [Sus scrofa]" . . . . . 98.61 161 98.59 100.00 1.95e-38 . . . . 17440 1 45 no REF NP_001272501 . "troponin C, slow skeletal and cardiac muscles [Capra hircus]" . . . . . 98.61 161 98.59 100.00 1.95e-38 . . . . 17440 1 46 no REF NP_001291793 . "troponin C type 1 (slow) [Ailuropoda melanoleuca]" . . . . . 98.61 161 97.18 98.59 5.16e-38 . . . . 17440 1 47 no SP P02591 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 98.61 161 100.00 100.00 4.79e-39 . . . . 17440 1 48 no SP P09860 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 98.61 161 97.18 100.00 5.16e-38 . . . . 17440 1 49 no SP P19123 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 98.61 161 98.59 100.00 1.51e-38 . . . . 17440 1 50 no SP P63315 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 98.61 161 98.59 100.00 1.95e-38 . . . . 17440 1 51 no SP P63316 . "RecName: Full=Troponin C, slow skeletal and cardiac muscles; Short=TN-C" . . . . . 98.61 161 100.00 100.00 4.79e-39 . . . . 17440 1 52 no TPG DAA16908 . "TPA: troponin C, slow skeletal and cardiac muscles [Bos taurus]" . . . . . 98.61 161 98.59 100.00 1.95e-38 . . . . 17440 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 17440 1 2 2 GLY . 17440 1 3 3 LYS . 17440 1 4 4 SER . 17440 1 5 5 GLU . 17440 1 6 6 GLU . 17440 1 7 7 GLU . 17440 1 8 8 LEU . 17440 1 9 9 SER . 17440 1 10 10 ASP . 17440 1 11 11 LEU . 17440 1 12 12 PHE . 17440 1 13 13 ARG . 17440 1 14 14 MET . 17440 1 15 15 PHE . 17440 1 16 16 ASP . 17440 1 17 17 LYS . 17440 1 18 18 ASN . 17440 1 19 19 ALA . 17440 1 20 20 ASP . 17440 1 21 21 GLY . 17440 1 22 22 TYR . 17440 1 23 23 ILE . 17440 1 24 24 ASP . 17440 1 25 25 LEU . 17440 1 26 26 ASP . 17440 1 27 27 GLU . 17440 1 28 28 LEU . 17440 1 29 29 LYS . 17440 1 30 30 ILE . 17440 1 31 31 MET . 17440 1 32 32 LEU . 17440 1 33 33 GLN . 17440 1 34 34 ALA . 17440 1 35 35 THR . 17440 1 36 36 GLY . 17440 1 37 37 GLU . 17440 1 38 38 THR . 17440 1 39 39 ILE . 17440 1 40 40 THR . 17440 1 41 41 GLU . 17440 1 42 42 ASP . 17440 1 43 43 ASP . 17440 1 44 44 ILE . 17440 1 45 45 GLU . 17440 1 46 46 GLU . 17440 1 47 47 LEU . 17440 1 48 48 MET . 17440 1 49 49 LYS . 17440 1 50 50 ASP . 17440 1 51 51 GLY . 17440 1 52 52 ASP . 17440 1 53 53 LYS . 17440 1 54 54 ASN . 17440 1 55 55 ASN . 17440 1 56 56 ASP . 17440 1 57 57 GLY . 17440 1 58 58 ARG . 17440 1 59 59 ILE . 17440 1 60 60 ASP . 17440 1 61 61 TYR . 17440 1 62 62 ASP . 17440 1 63 63 GLU . 17440 1 64 64 PHE . 17440 1 65 65 LEU . 17440 1 66 66 GLU . 17440 1 67 67 PHE . 17440 1 68 68 MET . 17440 1 69 69 LYS . 17440 1 70 70 GLY . 17440 1 71 71 VAL . 17440 1 72 72 GLU . 17440 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 17440 1 . GLY 2 2 17440 1 . LYS 3 3 17440 1 . SER 4 4 17440 1 . GLU 5 5 17440 1 . GLU 6 6 17440 1 . GLU 7 7 17440 1 . LEU 8 8 17440 1 . SER 9 9 17440 1 . ASP 10 10 17440 1 . LEU 11 11 17440 1 . PHE 12 12 17440 1 . ARG 13 13 17440 1 . MET 14 14 17440 1 . PHE 15 15 17440 1 . ASP 16 16 17440 1 . LYS 17 17 17440 1 . ASN 18 18 17440 1 . ALA 19 19 17440 1 . ASP 20 20 17440 1 . GLY 21 21 17440 1 . TYR 22 22 17440 1 . ILE 23 23 17440 1 . ASP 24 24 17440 1 . LEU 25 25 17440 1 . ASP 26 26 17440 1 . GLU 27 27 17440 1 . LEU 28 28 17440 1 . LYS 29 29 17440 1 . ILE 30 30 17440 1 . MET 31 31 17440 1 . LEU 32 32 17440 1 . GLN 33 33 17440 1 . ALA 34 34 17440 1 . THR 35 35 17440 1 . GLY 36 36 17440 1 . GLU 37 37 17440 1 . THR 38 38 17440 1 . ILE 39 39 17440 1 . THR 40 40 17440 1 . GLU 41 41 17440 1 . ASP 42 42 17440 1 . ASP 43 43 17440 1 . ILE 44 44 17440 1 . GLU 45 45 17440 1 . GLU 46 46 17440 1 . LEU 47 47 17440 1 . MET 48 48 17440 1 . LYS 49 49 17440 1 . ASP 50 50 17440 1 . GLY 51 51 17440 1 . ASP 52 52 17440 1 . LYS 53 53 17440 1 . ASN 54 54 17440 1 . ASN 55 55 17440 1 . ASP 56 56 17440 1 . GLY 57 57 17440 1 . ARG 58 58 17440 1 . ILE 59 59 17440 1 . ASP 60 60 17440 1 . TYR 61 61 17440 1 . ASP 62 62 17440 1 . GLU 63 63 17440 1 . PHE 64 64 17440 1 . LEU 65 65 17440 1 . GLU 66 66 17440 1 . PHE 67 67 17440 1 . MET 68 68 17440 1 . LYS 69 69 17440 1 . GLY 70 70 17440 1 . VAL 71 71 17440 1 . GLU 72 72 17440 1 stop_ save_ save_STL _Entity.Sf_category entity _Entity.Sf_framecode STL _Entity.Entry_ID 17440 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name STL _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID STL _Entity.Nonpolymer_comp_label $chem_comp_STL _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . STL . 17440 2 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 17440 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CA . 17440 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17440 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $CcTnC . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . TNNC1 . . . . 17440 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 17440 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $CcTnC . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'Bl21 (de3) Plyss' . . . . . . . . . . . . . . . pET3C . . . . . . 17440 1 2 2 $STL . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17440 1 3 3 $CA . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17440 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_STL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_STL _Chem_comp.Entry_ID 17440 _Chem_comp.ID STL _Chem_comp.Provenance . _Chem_comp.Name RESVERATROL _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code STL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code STL _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C14 H12 O3' _Chem_comp.Formula_weight 228.243 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1CGZ _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 11 11:45:05 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1cc(ccc1\C=C\c2cc(cc(c2)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17440 STL c1cc(ccc1C=Cc2cc(cc(c2)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 17440 STL InChI=1/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ InChI InChI 1.02b 17440 STL LUKBXSAWLPMMSZ-OWOJBTEDBU InChIKey InChI 1.02b 17440 STL Oc1ccc(cc1)/C=C/c2cc(O)cc(O)c2 SMILES_CANONICAL CACTVS 3.341 17440 STL Oc1ccc(cc1)C=Cc2cc(O)cc(O)c2 SMILES CACTVS 3.341 17440 STL Oc2cc(\C=C\c1ccc(O)cc1)cc(O)c2 SMILES ACDLabs 10.04 17440 STL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol 'SYSTEMATIC NAME' ACDLabs 10.04 17440 STL 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17440 STL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . N 0 . . . . yes no . . . . 17.395 . 49.935 . 57.835 . 1.247 -0.015 -3.512 1 . 17440 STL C2 . C2 . . C . . N 0 . . . . yes no . . . . 17.354 . 51.352 . 57.943 . 0.172 -0.016 -4.389 2 . 17440 STL C3 . C3 . . C . . N 0 . . . . yes no . . . . 17.899 . 52.074 . 56.841 . -1.127 -0.015 -3.902 3 . 17440 STL C4 . C4 . . C . . N 0 . . . . yes no . . . . 19.014 . 51.475 . 56.161 . -1.356 -0.014 -2.536 4 . 17440 STL C5 . C5 . . C . . N 0 . . . . yes no . . . . 19.137 . 50.058 . 56.151 . -0.277 -0.013 -1.649 5 . 17440 STL C6 . C6 . . C . . N 0 . . . . yes no . . . . 18.327 . 49.274 . 57.007 . 1.028 -0.008 -2.145 6 . 17440 STL C7 . C7 . . C . . N 0 . . . . no no . . . . 20.023 . 49.358 . 55.251 . -0.515 -0.012 -0.195 7 . 17440 STL C8 . C8 . . C . . N 0 . . . . no no . . . . 20.283 . 49.880 . 53.972 . 0.523 -0.012 0.655 8 . 17440 STL C9 . C9 . . C . . N 0 . . . . yes no . . . . 21.302 . 49.326 . 53.127 . 0.284 -0.011 2.109 9 . 17440 STL C10 . C10 . . C . . N 0 . . . . yes no . . . . 22.214 . 48.354 . 53.641 . 1.364 -0.010 2.997 10 . 17440 STL C11 . C11 . . C . . N 0 . . . . yes no . . . . 23.159 . 47.758 . 52.736 . 1.136 -0.009 4.356 11 . 17440 STL C12 . C12 . . C . . N 0 . . . . yes no . . . . 23.321 . 48.319 . 51.442 . -0.164 -0.007 4.844 12 . 17440 STL C13 . C13 . . C . . N 0 . . . . yes no . . . . 22.452 . 49.346 . 50.925 . -1.240 -0.013 3.966 13 . 17440 STL C14 . C14 . . C . . N 0 . . . . yes no . . . . 21.468 . 49.851 . 51.829 . -1.022 -0.009 2.605 14 . 17440 STL O1 . O1 . . O . . N 0 . . . . no no . . . . 24.174 . 47.767 . 50.537 . -0.383 -0.005 6.185 15 . 17440 STL O2 . O2 . . O . . N 0 . . . . no no . . . . 17.822 . 53.432 . 56.980 . -2.176 -0.015 -4.766 16 . 17440 STL O3 . O3 . . O . . N 0 . . . . no no . . . . 16.744 . 49.306 . 58.826 . 2.517 -0.016 -3.996 17 . 17440 STL H2 . H2 . . H . . N 0 . . . . no no . . . . 16.926 . 51.858 . 58.824 . 0.346 -0.017 -5.455 18 . 17440 STL H4 . H4 . . H . . N 0 . . . . no no . . . . 19.768 . 52.097 . 55.651 . -2.367 -0.014 -2.157 19 . 17440 STL H6 . H6 . . H . . N 0 . . . . no no . . . . 18.419 . 48.175 . 57.028 . 1.866 -0.008 -1.463 20 . 17440 STL H7 . H7 . . H . . N 0 . . . . no no . . . . 20.507 . 48.411 . 55.544 . -1.526 -0.012 0.186 21 . 17440 STL H8 . H8 . . H . . N 0 . . . . no no . . . . 19.679 . 50.736 . 53.626 . 1.533 -0.012 0.274 22 . 17440 STL H10 . H10 . . H . . N 0 . . . . no no . . . . 22.189 . 48.071 . 54.706 . 2.375 -0.011 2.618 23 . 17440 STL H11 . H11 . . H . . N 0 . . . . no no . . . . 23.754 . 46.878 . 53.031 . 1.970 -0.008 5.042 24 . 17440 STL H13 . H13 . . H . . N 0 . . . . no no . . . . 22.535 . 49.725 . 49.892 . -2.249 -0.012 4.350 25 . 17440 STL H14 . H14 . . H . . N 0 . . . . no no . . . . 20.810 . 50.678 . 51.512 . -1.859 -0.010 1.923 26 . 17440 STL HO1 . HO1 . . H . . N 0 . . . . no no . . . . 24.282 . 48.142 . 49.671 . -0.428 0.920 6.459 27 . 17440 STL HO2 . HO2 . . H . . N 0 . . . . no no . . . . 18.185 . 53.913 . 56.245 . -2.391 0.910 -4.944 28 . 17440 STL HO3 . HO3 . . H . . N 0 . . . . no no . . . . 16.771 . 48.359 . 58.753 . 2.778 0.909 -4.096 29 . 17440 STL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1 C2 yes N 1 . 17440 STL 2 . SING C1 C6 yes N 2 . 17440 STL 3 . SING C1 O3 no N 3 . 17440 STL 4 . SING C2 C3 yes N 4 . 17440 STL 5 . SING C2 H2 no N 5 . 17440 STL 6 . DOUB C3 C4 yes N 6 . 17440 STL 7 . SING C3 O2 no N 7 . 17440 STL 8 . SING C4 C5 yes N 8 . 17440 STL 9 . SING C4 H4 no N 9 . 17440 STL 10 . DOUB C5 C6 yes N 10 . 17440 STL 11 . SING C5 C7 no N 11 . 17440 STL 12 . SING C6 H6 no N 12 . 17440 STL 13 . DOUB C7 C8 no E 13 . 17440 STL 14 . SING C7 H7 no N 14 . 17440 STL 15 . SING C8 C9 no N 15 . 17440 STL 16 . SING C8 H8 no N 16 . 17440 STL 17 . DOUB C9 C10 yes N 17 . 17440 STL 18 . SING C9 C14 yes N 18 . 17440 STL 19 . SING C10 C11 yes N 19 . 17440 STL 20 . SING C10 H10 no N 20 . 17440 STL 21 . DOUB C11 C12 yes N 21 . 17440 STL 22 . SING C11 H11 no N 22 . 17440 STL 23 . SING C12 C13 yes N 23 . 17440 STL 24 . SING C12 O1 no N 24 . 17440 STL 25 . DOUB C13 C14 yes N 25 . 17440 STL 26 . SING C13 H13 no N 26 . 17440 STL 27 . SING C14 H14 no N 27 . 17440 STL 28 . SING O1 HO1 no N 28 . 17440 STL 29 . SING O2 HO2 no N 29 . 17440 STL 30 . SING O3 HO3 no N 30 . 17440 STL stop_ save_ save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 17440 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-12-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 11 11:43:37 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYAP InChIKey InChI 1.02b 17440 CA [Ca++] SMILES CACTVS 3.341 17440 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 17440 CA [Ca+2] SMILES ACDLabs 10.04 17440 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 17440 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17440 CA InChI=1/Ca/q+2 InChI InChI 1.02b 17440 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID calcium 'SYSTEMATIC NAME' ACDLabs 10.04 17440 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17440 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA . CA . . CA . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 17440 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17440 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CcTnC '[U-100% 13C; U-100% 15N]' . . 1 $CcTnC . . 0.5 . . mM . . . . 17440 1 2 RESVERATROL 'natural abundance' . . 2 $STL . . 2.0 . . mM . . . . 17440 1 3 'CALCIUM ION' 'natural abundance' . . 3 $CA . . 10.0 . . mM . . . . 17440 1 4 TCEP 'natural abundance' . . . . . . . 6 8 mM . . . . 17440 1 5 DSS '[U-99% 2H]' . . . . . . 0.5 . . mM . . . . 17440 1 6 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17440 1 7 imidazole 'natural abundance' . . . . . . 10 . . mM . . . . 17440 1 8 H2O 'natural abundance' . . . . . . 100 . . % . . . . 17440 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17440 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CcTnC '[U-100% 13C; U-100% 15N]' . . 1 $CcTnC . . 0.5 . . mM . . . . 17440 2 2 RESVERATROL 'natural abundance' . . 2 $STL . . 2.0 . . mM . . . . 17440 2 3 'CALCIUM ION' 'natural abundance' . . 3 $CA . . 10.0 . . mM . . . . 17440 2 4 TCEP 'natural abundance' . . . . . . . 6 8 mM . . . . 17440 2 5 DSS '[U-99% 2H]' . . . . . . 0.5 . . mM . . . . 17440 2 6 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17440 2 7 imidazole 'natural abundance' . . . . . . 8 . . mM . . . . 17440 2 8 imidazole [U-2H] . . . . . . 2 . . mM . . . . 17440 2 9 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17440 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17440 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.9 . pH 17440 1 pressure 1 . atm 17440 1 temperature 303 . K 17440 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 17440 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.9 . pH 17440 2 pressure 1 . atm 17440 2 temperature 298 . K 17440 2 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 17440 _Software.ID 1 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 17440 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17440 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17440 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17440 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17440 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 17440 _Software.ID 3 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 17440 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17440 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 17440 _Software.ID 4 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 17440 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17440 4 'structure solution' 17440 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17440 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Equipped with triple-resonance probe with Z-pulsed field gradient' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17440 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'Equipped with triple-resonance probe with Z-pulsed field gradient' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 17440 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'Equipped with triple-resonance probe with Z-pulsed field gradient' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17440 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 500 'Equipped with triple-resonance probe with Z-pulsed field gradient' . . 17440 1 2 spectrometer_2 Varian Unity . 600 'Equipped with triple-resonance probe with Z-pulsed field gradient' . . 17440 1 3 spectrometer_3 Varian INOVA . 800 'Equipped with triple-resonance probe with Z-pulsed field gradient' . . 17440 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 17440 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17440 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17440 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17440 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17440 1 5 '2D 1H-1H ROESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17440 1 6 '2D 13C-15N filtered NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17440 1 7 '2D 13C edited/filtered NOESY-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17440 1 8 '3D 13C edited/filtered HMQC-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 17440 1 9 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17440 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17440 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 17440 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17440 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 4 '2D 1H-1H NOESY' . . . 17440 1 5 '2D 1H-1H ROESY' . . . 17440 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 1 1 STL H10 H 1 7.461 . . 1 . . . A 1 STL H10 . 17440 1 2 . 2 2 1 1 STL H11 H 1 6.873 . . 1 . . . A 1 STL H11 . 17440 1 3 . 2 2 1 1 STL H13 H 1 6.889 . . 1 . . . A 1 STL H13 . 17440 1 4 . 2 2 1 1 STL H14 H 1 7.478 . . 1 . . . A 1 STL H14 . 17440 1 5 . 2 2 1 1 STL H2 H 1 6.314 . . 1 . . . A 1 STL H2 . 17440 1 6 . 2 2 1 1 STL H4 H 1 6.600 . . 1 . . . A 1 STL H4 . 17440 1 7 . 2 2 1 1 STL H6 H 1 6.600 . . 1 . . . A 1 STL H6 . 17440 1 8 . 2 2 1 1 STL H7 H 1 6.926 . . 1 . . . A 1 STL H7 . 17440 1 9 . 2 2 1 1 STL H8 H 1 7.111 . . 1 . . . A 1 STL H8 . 17440 1 stop_ save_